N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

C21H18F2N2O3S — CID 3581200

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H18F2N2O3S/c22-17-8-5-14(10-18(17)23)19-12-29-21(24-19)25-20(26)13-3-6-15(7-4-13)28-11-16-2-1-9-27-16/h3-8,10,12,16H,1-2,9,11H2,(H,24,25,26)
InChIKeyKSIPTGMGRQLTEF-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.90
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 3581200) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID3581200
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H18F2N2O3S/c22-17-8-5-14(10-18(17)23)19-12-29-21(24-19)25-20(26)13-3-6-15(7-4-13)28-11-16-2-1-9-27-16/h3-8,10,12,16H,1-2,9,11H2,(H,24,25,26)
InChIKeyKSIPTGMGRQLTEF-UHFFFAOYSA-N
XLogP4.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 3581200) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is KSIPTGMGRQLTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c22-17-8-5-14(10-18(17)23)19-12-29-21(24-19)25-20(26)13-3-6-15(7-4-13)28-11-16-2-1-9-27-16/h3-8,10,12,16H,1-2,9,11H2,(H,24,25,26).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 416.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 3581200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).